REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cvq_1_B DATA FIRST_RESID 2 DATA SEQUENCE NRWSKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.257 175.510 -0.422 0.000 1.280 2 N CA 0.000 52.876 53.050 -0.290 0.000 0.885 2 N CB 0.000 38.379 38.487 -0.180 0.000 1.341 3 R N 0.267 120.649 120.500 -0.198 0.000 2.459 3 R HA 0.340 4.675 4.340 -0.009 0.000 0.281 3 R C -0.768 175.512 176.300 -0.033 0.000 1.050 3 R CA -0.465 55.644 56.100 0.015 0.000 1.055 3 R CB 0.706 31.065 30.300 0.098 0.000 1.045 3 R HN 0.160 nan 8.270 nan 0.000 0.495 4 W N 2.401 123.701 121.300 -0.000 0.000 2.338 4 W HA 0.206 4.866 4.660 -0.000 0.000 0.307 4 W C -0.310 176.209 176.519 -0.000 0.000 1.167 4 W CA -0.566 56.779 57.345 -0.000 0.000 1.208 4 W CB 1.658 31.118 29.460 -0.000 0.000 1.228 4 W HN 0.527 nan 8.180 nan 0.000 0.499 5 S N 3.371 119.161 115.700 0.150 0.000 2.610 5 S HA 0.356 4.821 4.470 -0.009 0.000 0.273 5 S C 0.120 174.781 174.600 0.101 0.000 1.274 5 S CA -0.780 57.477 58.200 0.094 0.000 1.023 5 S CB 1.410 64.635 63.200 0.041 0.000 0.962 5 S HN 0.181 nan 8.310 nan 0.000 0.523 6 K N 1.971 122.414 120.400 0.071 0.000 2.221 6 K HA 0.481 4.796 4.320 -0.009 0.000 0.258 6 K C -0.285 176.340 176.600 0.042 0.000 0.944 6 K CA -0.483 55.839 56.287 0.059 0.000 0.823 6 K CB 1.509 34.037 32.500 0.048 0.000 1.113 6 K HN 0.482 nan 8.250 nan 0.000 0.431 7 L N 0.000 121.246 121.223 0.038 0.000 2.949 7 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 7 L CA 0.000 54.857 54.840 0.028 0.000 0.813 7 L CB 0.000 42.075 42.059 0.027 0.000 0.961 7 L HN 0.000 nan 8.230 nan 0.000 0.502